(4S)-3-[2-[[(1S)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C23H28N6O2 — CID 89479084

IUPAC(4S)-3-[2-[[(1S)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1nn(-c2ccccc2)c(C)c1[C@H](C)Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1
InChIInChI=1S/C23H28N6O2/c1-14(2)19-13-31-23(30)28(19)20-11-12-24-22(26-20)25-15(3)21-16(4)27-29(17(21)5)18-9-7-6-8-10-18/h6-12,14-15,19H,13H2,1-5H3,(H,24,25,26)/t15-,19+/m0/s1
InChIKeyGOXCOJSFYMWXQQ-HNAYVOBHSA-N
MW420.52 g/mol
LogP4.43
Rot. Bonds6

About (4S)-3-[2-[[(1S)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[[(1S)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89479084) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89479084
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name(4S)-3-[2-[[(1S)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1nn(-c2ccccc2)c(C)c1[C@H](C)Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1
InChIInChI=1S/C23H28N6O2/c1-14(2)19-13-31-23(30)28(19)20-11-12-24-22(26-20)25-15(3)21-16(4)27-29(17(21)5)18-9-7-6-8-10-18/h6-12,14-15,19H,13H2,1-5H3,(H,24,25,26)/t15-,19+/m0/s1
InChIKeyGOXCOJSFYMWXQQ-HNAYVOBHSA-N
XLogP4.43
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89479084) is (4S)-3-[2-[[(1S)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is Cc1nn(-c2ccccc2)c(C)c1[C@H](C)Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is GOXCOJSFYMWXQQ-HNAYVOBHSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-14(2)19-13-31-23(30)28(19)20-11-12-24-22(26-20)25-15(3)21-16(4)27-29(17(21)5)18-9-7-6-8-10-18/h6-12,14-15,19H,13H2,1-5H3,(H,24,25,26)/t15-,19+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 420.52 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89479084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).